Institute for Modelling and Innovative Technology, IMIT, Corrientes, Argentina.
J Chem Phys. 2018 Apr 7;148(13):134101. doi: 10.1063/1.5026193.
Several issues, concerning QED corrections, that are important in precise atomic calculations are presented. The leading QED corrections, self-energy and vacuum polarization, to the orbital energy for selected atoms with 30 ≤ Z ≤ 118 have been calculated. The sum of QED and Breit contributions to the orbital energy is analyzed. It has been found that for ns subshells the Breit and QED contributions are of comparative size, but for np and nd subshells the Breit contribution takes a major part of the QED+Breit sum. It has also, been found that the Breit to leading QED contributions ratio for ns subshells is almost independent of Z. The Z-dependence of QED and Breit+QED contributions per subshell is shown. The fitting coefficients may be used to estimate QED effects on inner molecular orbitals. We present results of our calculations for QED contributions to orbital energy of valence ns-subshell for group 1 and 11 atoms and discuss about the reliability of these numbers by comparing them with experimental first ionization potential data.
介绍了一些在精确原子计算中非常重要的 QED 修正问题。针对 30 ≤ Z ≤ 118 的选定原子，我们计算了轨道能量的主要 QED 修正，包括自能和真空极化。分析了轨道能量的 QED 和 Breit 贡献的总和。结果发现，对于 ns 亚壳层，Breit 和 QED 的贡献大小相当，但对于 np 和 nd 亚壳层，Breit 贡献占据了 QED+Breit 总和的主要部分。还发现，对于 ns 亚壳层，Breit 与主导 QED 贡献的比值几乎与 Z 无关。展示了每个亚壳层的 QED 和 Breit+QED 贡献的 Z 依赖性。拟合系数可用于估计 QED 对内分子轨道的影响。我们给出了第一主族和第十一主族原子价 ns 亚壳层轨道能量的 QED 贡献的计算结果，并通过与实验第一电离势数据进行比较，讨论了这些数值的可靠性。
